3-(3-chlorophenyl)-N-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanamide

C18H16ClFN4O — CID 122441037

IUPAC3-(3-chlorophenyl)-N-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanamide
SMILESO=C(CCc1cccc(Cl)c1)Nc1cn(Cc2ccc(F)cc2)nn1
InChIInChI=1S/C18H16ClFN4O/c19-15-3-1-2-13(10-15)6-9-18(25)21-17-12-24(23-22-17)11-14-4-7-16(20)8-5-14/h1-5,7-8,10,12H,6,9,11H2,(H,21,25)
InChIKeyVCJIVTZFFNFAPR-UHFFFAOYSA-N
MW358.80 g/mol
LogP3.69
Rot. Bonds6

About 3-(3-chlorophenyl)-N-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanamide

3-(3-chlorophenyl)-N-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanamide (PubChem CID 122441037) has the molecular formula C18H16ClFN4O and a molecular weight of 358.80 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-N-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanamide.

Molecular Properties

Compound Name3-(3-chlorophenyl)-N-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanamide
PubChem CID122441037
Molecular FormulaC18H16ClFN4O
Molecular Weight358.80 g/mol
Exact Mass358.10
IUPAC Name3-(3-chlorophenyl)-N-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanamide
SMILESO=C(CCc1cccc(Cl)c1)Nc1cn(Cc2ccc(F)cc2)nn1
InChIInChI=1S/C18H16ClFN4O/c19-15-3-1-2-13(10-15)6-9-18(25)21-17-12-24(23-22-17)11-14-4-7-16(20)8-5-14/h1-5,7-8,10,12H,6,9,11H2,(H,21,25)
InChIKeyVCJIVTZFFNFAPR-UHFFFAOYSA-N
XLogP3.69
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.80
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-N-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanamide?
The IUPAC name of 3-(3-chlorophenyl)-N-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanamide (CID 122441037) is 3-(3-chlorophenyl)-N-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanamide.
What is the SMILES notation for 3-(3-chlorophenyl)-N-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanamide?
The canonical SMILES for 3-(3-chlorophenyl)-N-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanamide is O=C(CCc1cccc(Cl)c1)Nc1cn(Cc2ccc(F)cc2)nn1.
What is the InChIKey of 3-(3-chlorophenyl)-N-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanamide?
The InChIKey is VCJIVTZFFNFAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4O/c19-15-3-1-2-13(10-15)6-9-18(25)21-17-12-24(23-22-17)11-14-4-7-16(20)8-5-14/h1-5,7-8,10,12H,6,9,11H2,(H,21,25).
What are the key properties of 3-(3-chlorophenyl)-N-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanamide?
3-(3-chlorophenyl)-N-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanamide has a molecular weight of 358.80 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-N-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanamide is sourced from PubChem (CID 122441037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).